Also to add to my previous email, when I started out with C++ RDKit I found it really useful to dig into the source code. Especially look through the code written to test the descriptors, more often than not you can adapt what Greg and co. have done already to do what you want.
Best, Nick Nicholas C. Firth | PhD Student | Cancer Therapeutics The Institute of Cancer Research | 15 Cotswold Road | Belmont | Sutton | Surrey | SM2 5NG T 020 8722 4033 | E [email protected]<mailto:[email protected]> | W www.icr.ac.uk<http://www.icr.ac.uk/> | Twitter @ICRnews<https://twitter.com/ICRnews> Facebook www.facebook.com/theinstituteofcancerresearch<http://www.facebook.com/theinstituteofcancerresearch> Making the discoveries that defeat cancer [cid:[email protected]] On 27 Aug 2013, at 15:05, Gonzalo Colmenarejo-Sanchez <[email protected]<mailto:[email protected]>> wrote: Hi, I’m trying to calculate molecular descriptors in C++ with the RDKit. Does anyone have a code example that could help in this case? Thanks a lot, Gonzalo Colmenarejo ------------------------------------------------------------------------------ Introducing Performance Central, a new site from SourceForge and AppDynamics. Performance Central is your source for news, insights, analysis and resources for efficient Application Performance Management. Visit us today! http://pubads.g.doubleclick.net/gampad/clk?id=48897511&iu=/4140/ostg.clktrk_______________________________________________ Rdkit-discuss mailing list [email protected]<mailto:[email protected]> https://lists.sourceforge.net/lists/listinfo/rdkit-discuss The Institute of Cancer Research: Royal Cancer Hospital, a charitable Company Limited by Guarantee, Registered in England under Company No. 534147 with its Registered Office at 123 Old Brompton Road, London SW7 3RP. This e-mail message is confidential and for use by the addressee only. If the message is received by anyone other than the addressee, please return the message to the sender by replying to it and then delete the message from your computer and network.
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